UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36372168
36372168
36372169
36372169
5211323
5211323
5211329
5211329
5211664
5211664

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.86 14.92 -19.21 0 7 0 96 504.664 9 ↓

Analogs

36372168
36372168
36372169
36372169
5211323
5211323
5211329
5211329
5211664
5211664

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.86 14.95 -17.79 0 7 0 96 504.664 9 ↓

Analogs

36372168
36372168
36372169
36372169
5211323
5211323
5211329
5211329
5211664
5211664

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.86 14.76 -15.1 0 7 0 96 504.664 9 ↓

Analogs

36372168
36372168
36372169
36372169
5211323
5211323
5211329
5211329
5211664
5211664

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.86 14.79 -14.34 0 7 0 96 504.664 9 ↓

Analogs

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Popular Name: (4S)-4-[(3R,5R,8S,9R,10S,13R,14S,17S)-3-acetoxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16, (4S)-4-[(3R,5R,8S,9R,10S,13R,14S…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.76 13.67 -54.47 0 5 -1 84 431.593 6 ↓
Lo Low (pH 4.5-6) 4.76 11.68 -11.06 1 5 0 81 432.601 6 ↓

Analogs

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Popular Name: (4R)-4-[(3R,5R,8S,9R,10S,13R,14S,17S)-3-acetoxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16, (4R)-4-[(3R,5R,8S,9R,10S,13R,14S…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.76 13.74 -54.76 0 5 -1 84 431.593 6 ↓
Lo Low (pH 4.5-6) 4.76 11.76 -12.58 1 5 0 81 432.601 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.16 10.46 -10.87 1 6 0 90 462.627 7 ↓

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.16 10.56 -13.48 1 6 0 90 462.627 7 ↓

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.16 10.67 -13.61 1 6 0 90 462.627 7 ↓

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.16 10.7 -12.31 1 6 0 90 462.627 7 ↓

Analogs

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Popular Name: 4-[[(3S,5S,8S,9R,10S,13R,14S,17S)-17-[(1S)-3-methoxy-1-methyl-3-oxo-propyl]-10,13-dimethyl-12-oxo-1, 4-[[(3S,5S,8S,9R,10S,13R,14S,17S…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.07 14.37 -50.84 0 7 -1 110 489.629 9 ↓

Analogs

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Popular Name: 4-[[(3S,5S,8S,9R,10S,13R,14S,17S)-17-[(1R)-3-methoxy-1-methyl-3-oxo-propyl]-10,13-dimethyl-12-oxo-1, 4-[[(3S,5S,8S,9R,10S,13R,14S,17S…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.07 14.55 -52.54 0 7 -1 110 489.629 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(3S,5S,8S,9R,10S,13R,14S,17R)-17-[(1S)-3-methoxy-1-methyl-3-oxo-propyl]-10,13-dimethyl-12-oxo-1, 4-[[(3S,5S,8S,9R,10S,13R,14S,17R…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.07 14.68 -47.77 0 7 -1 110 489.629 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(3S,5S,8S,9R,10S,13R,14S,17R)-17-[(1R)-3-methoxy-1-methyl-3-oxo-propyl]-10,13-dimethyl-12-oxo-1, 4-[[(3S,5S,8S,9R,10S,13R,14S,17R…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.07 14.71 -49.84 0 7 -1 110 489.629 9 ↓

Parameters Provided:

ring.id = 146167
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 146167 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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